A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force fields and is validated by comparison of structural features, elastic constants, reaction enthalpies, and vibrational density of states to experimental and ab initio values for known crystals. Particular attention is given to the tobermorite 14 Å structure, due to its similarity to the main hydration phase of Portland cements, calcium silicate hydrate. The results are in very good agreement with experimental and ab initio data over the entire range of simulated properties (less than 5 % deviation on structural properties and less than 10 % on mechanical properties for non-hydroxide minerals).

中文翻译：

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CementFF4： 用于水泥体系的正式原子电荷极化力场 - 体和表面


提出了一种用于胶凝体系的通用形式电荷极化力场 CementFF4。力场包括以下种类：Ca、Si、O、H、Al、Zn、OH− 和 H2O。力场是先前力场的重要扩展，并通过将结构特征、弹性常数、反应焓和状态的振动密度与已知晶体的实验值和初始值进行比较来验证。特别关注 tobermorite 14 Å 结构，因为它与波特兰水泥的主要水化阶段硅酸钙水合物相似。结果与整个模拟特性范围内的实验和从头数据非常吻合（非氢氧化物矿物的结构特性偏差小于 5%，机械性能偏差小于 10%）。